#------------------------------------------------------------------------------
#$Date: 2018-04-30 18:52:31 +0300 (Mon, 30 Apr 2018) $
#$Revision: 207535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/11/2021102.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021102
loop_
_publ_author_name
'Baranets, Sviatoslav'
'He, Hua'
'Bobev, Svilen'
_publ_section_title
;
 Niobium-bearing arsenides and germanides from elemental mixtures not
 involving niobium: a new twist to an old problem in solid-state synthesis
;
_journal_coeditor_code           LY3065
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              623
_journal_page_last               627
_journal_paper_doi               10.1107/S2053229618005739
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Nb Ni Ge'
_chemical_formula_sum            'Ge Nb Ni'
_chemical_formula_weight         224.21
_chemical_name_systematic
;
Niobium nickel germanide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2989(8)
_cell_length_b                   3.7613(4)
_cell_length_c                   7.2033(8)
_cell_measurement_reflns_used    791
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      6.53
_cell_volume                     170.66(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.135
_diffrn_reflns_theta_min         4.298
_exptl_absorpt_coefficient_mu    34.407
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.726
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.293
_refine_diff_density_min         -2.255
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                230
_reflns_number_total             240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ly3065sup1.cif
_cod_data_source_block           3
_cod_database_code               2021102
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Nb Nb 0.01789(10) 0.250000 0.67656(9) 0.0052(3) Uani d 1
Ni Ni 0.15738(15) 0.250000 0.06922(13) 0.0069(3) Uani d 1
Ge Ge 0.27997(12) 0.250000 0.38311(11) 0.0057(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ge Nb Ge . 5_556 107.65(3)
Ge Nb Ge . 5_566 107.65(3)
Ge Nb Ge 5_556 5_566 88.67(3)
Ge Nb Ge . 2_565 98.236(18)
Ge Nb Ge 5_556 2_565 153.97(3)
Ge Nb Ge 5_566 2_565 86.009(16)
Ge Nb Ge . 2 98.236(18)
Ge Nb Ge 5_556 2 86.009(16)
Ge Nb Ge 5_566 2 153.97(3)
Ge Nb Ge 2_565 2 87.68(3)
Ge Nb Ni . 5_566 138.198(16)
Ge Nb Ni 5_556 5_566 107.09(3)
Ge Nb Ni 5_566 5_566 51.01(2)
Ge Nb Ni 2_565 5_566 51.09(2)
Ge Nb Ni 2 5_566 106.67(3)
Ge Nb Ni . 5_556 138.198(16)
Ge Nb Ni 5_556 5_556 51.01(2)
Ge Nb Ni 5_566 5_556 107.09(3)
Ge Nb Ni 2_565 5_556 106.67(3)
Ge Nb Ni 2 5_556 51.09(2)
Ni Nb Ni 5_566 5_556 82.66(3)
Ge Nb Ni . 6_556 90.05(3)
Ge Nb Ni 5_556 6_556 49.606(18)
Ge Nb Ni 5_566 6_556 49.606(18)
Ge Nb Ni 2_565 6_556 134.973(16)
Ge Nb Ni 2 6_556 134.973(16)
Ni Nb Ni 5_566 6_556 95.143(18)
Ni Nb Ni 5_556 6_556 95.143(18)
Ge Nb Ni . 2_565 49.625(19)
Ge Nb Ni 5_556 2_565 155.14(3)
Ge Nb Ni 5_566 2_565 89.77(2)
Ge Nb Ni 2_565 2_565 50.41(2)
Ge Nb Ni 2 2_565 105.43(3)
Ni Nb Ni 5_566 2_565 90.96(2)
Ni Nb Ni 5_556 2_565 151.40(3)
Ni Nb Ni 6_556 2_565 113.23(3)
Ge Nb Ni . 2 49.625(19)
Ge Nb Ni 5_556 2 89.77(2)
Ge Nb Ni 5_566 2 155.14(3)
Ge Nb Ni 2_565 2 105.43(3)
Ge Nb Ni 2 2 50.41(2)
Ni Nb Ni 5_566 2 151.40(3)
Ni Nb Ni 5_556 2 90.96(2)
Ni Nb Ni 6_556 2 113.23(3)
Ni Nb Ni 2_565 2 81.39(3)
Ge Nb Ni . 1_556 124.76(4)
Ge Nb Ni 5_556 1_556 111.06(3)
Ge Nb Ni 5_566 1_556 111.06(3)
Ge Nb Ni 2_565 1_556 48.514(19)
Ge Nb Ni 2 1_556 48.514(19)
Ni Nb Ni 5_566 1_556 60.06(3)
Ni Nb Ni 5_556 1_556 60.06(3)
Ni Nb Ni 6_556 1_556 145.20(4)
Ni Nb Ni 2_565 1_556 92.62(2)
Ni Nb Ni 2 1_556 92.62(2)
Ge Nb Nb . 5_556 53.96(2)
Ge Nb Nb 5_556 5_556 53.69(2)
Ge Nb Nb 5_566 5_556 103.70(3)
Ge Nb Nb 2_565 5_556 152.08(4)
Ge Nb Nb 2 5_556 93.560(17)
Ni Nb Nb 5_566 5_556 151.62(4)
Ni Nb Nb 5_556 5_556 95.542(19)
Ni Nb Nb 6_556 5_556 56.69(2)
Ni Nb Nb 2_565 5_556 102.83(3)
Ni Nb Nb 2 5_556 56.54(2)
Ni Nb Nb 1_556 5_556 141.909(18)
Ge Ni Ge 2_554 2_564 106.77(5)
Ge Ni Ge 2_554 . 119.15(3)
Ge Ni Ge 2_564 . 119.15(3)
Ge Ni Ge 2_554 6_556 104.39(4)
Ge Ni Ge 2_564 6_556 104.39(4)
Ge Ni Ge . 6_556 100.64(4)
Ge Ni Nb 2_554 5_566 164.44(4)
Ge Ni Nb 2_564 5_566 84.44(2)
Ge Ni Nb . 5_566 61.10(3)
Ge Ni Nb 6_556 5_566 61.60(2)
Ge Ni Nb 2_554 5_556 84.44(2)
Ge Ni Nb 2_564 5_556 164.44(4)
Ge Ni Nb . 5_556 61.10(3)
Ge Ni Nb 6_556 5_556 61.60(2)
Nb Ni Nb 5_566 5_556 82.66(3)
Ge Ni Nb 2_554 6_656 61.01(3)
Ge Ni Nb 2_564 6_656 61.01(3)
Ge Ni Nb . 6_656 109.09(4)
Ge Ni Nb 6_556 6_656 150.28(5)
Nb Ni Nb 5_566 6_656 134.519(19)
Nb Ni Nb 5_556 6_656 134.519(19)
Ge Ni Nb 2_554 2_564 123.87(4)
Ge Ni Nb 2_564 2_564 60.70(2)
Ge Ni Nb . 2_564 61.13(2)
Ge Ni Nb 6_556 2_564 131.57(3)
Nb Ni Nb 5_566 2_564 70.848(16)
Nb Ni Nb 5_556 2_564 122.22(3)
Nb Ni Nb 6_656 2_564 66.77(3)
Ge Ni Nb 2_554 2_554 60.70(2)
Ge Ni Nb 2_564 2_554 123.87(4)
Ge Ni Nb . 2_554 61.13(2)
Ge Ni Nb 6_556 2_554 131.57(3)
Nb Ni Nb 5_566 2_554 122.22(3)
Nb Ni Nb 5_556 2_554 70.848(17)
Nb Ni Nb 6_656 2_554 66.77(3)
Nb Ni Nb 2_564 2_554 81.39(3)
Ge Ni Ni 2_554 5 53.11(3)
Ge Ni Ni 2_564 5 115.95(5)
Ge Ni Ni . 5 123.00(4)
Ge Ni Ni 6_556 5 51.28(3)
Nb Ni Ni 5_566 5 112.53(5)
Nb Ni Ni 5_556 5 61.92(3)
Nb Ni Ni 6_656 5 109.07(4)
Nb Ni Ni 2_564 5 175.42(6)
Nb Ni Ni 2_554 5 98.842(18)
Ge Ni Ni 2_554 5_565 115.95(5)
Ge Ni Ni 2_564 5_565 53.11(3)
Ge Ni Ni . 5_565 123.00(4)
Ge Ni Ni 6_556 5_565 51.28(3)
Nb Ni Ni 5_566 5_565 61.92(3)
Nb Ni Ni 5_556 5_565 112.53(5)
Nb Ni Ni 6_656 5_565 109.07(4)
Nb Ni Ni 2_564 5_565 98.842(18)
Nb Ni Ni 2_554 5_565 175.42(6)
Ni Ni Ni 5 5_565 80.56(5)
Ge Ni Nb 2_554 1_554 60.23(3)
Ge Ni Nb 2_564 1_554 60.23(3)
Ge Ni Nb . 1_554 178.40(5)
Ge Ni Nb 6_556 1_554 80.96(4)
Nb Ni Nb 5_566 1_554 119.94(3)
Nb Ni Nb 5_556 1_554 119.94(3)
Nb Ni Nb 6_656 1_554 69.32(2)
Nb Ni Nb 2_564 1_554 117.80(3)
Nb Ni Nb 2_554 1_554 117.80(3)
Ni Ni Nb 5 1_554 58.02(3)
Ni Ni Nb 5_565 1_554 58.02(3)
Ni Ge Ni 2_565 2 106.77(5)
Ni Ge Ni 2_565 . 126.58(2)
Ni Ge Ni 2 . 126.58(2)
Ni Ge Ni 2_565 6_656 75.61(4)
Ni Ge Ni 2 6_656 75.61(4)
Ni Ge Ni . 6_656 117.07(4)
Ni Ge Nb 2_565 . 69.68(3)
Ni Ge Nb 2 . 69.68(3)
Ni Ge Nb . . 123.16(4)
Ni Ge Nb 6_656 . 119.77(4)
Ni Ge Nb 2_565 5_556 140.33(4)
Ni Ge Nb 2 5_556 69.38(3)
Ni Ge Nb . 5_556 67.88(3)
Ni Ge Nb 6_656 5_556 135.469(14)
Nb Ge Nb . 5_556 72.35(3)
Ni Ge Nb 2_565 5_566 69.38(3)
Ni Ge Nb 2 5_566 140.33(4)
Ni Ge Nb . 5_566 67.88(3)
Ni Ge Nb 6_656 5_566 135.469(15)
Nb Ge Nb . 5_566 72.35(3)
Nb Ge Nb 5_556 5_566 88.67(3)
Ni Ge Nb 2_565 2_554 142.23(4)
Ni Ge Nb 2 2_554 71.25(3)
Ni Ge Nb . 2_554 68.47(3)
Ni Ge Nb 6_656 2_554 67.31(2)
Nb Ge Nb . 2_554 136.099(15)
Nb Ge Nb 5_556 2_554 75.839(14)
Nb Ge Nb 5_566 2_554 136.34(3)
Ni Ge Nb 2_565 2_564 71.25(3)
Ni Ge Nb 2 2_564 142.23(4)
Ni Ge Nb . 2_564 68.47(3)
Ni Ge Nb 6_656 2_564 67.31(2)
Nb Ge Nb . 2_564 136.099(15)
Nb Ge Nb 5_556 2_564 136.34(3)
Nb Ge Nb 5_566 2_564 75.839(14)
Nb Ge Nb 2_554 2_564 87.68(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nb Ge . 2.6820(10)
Nb Ge 5_556 2.6910(7)
Nb Ge 5_566 2.6910(7)
Nb Ge 2_565 2.7151(7)
Nb Ge 2 2.7151(7)
Nb Ni 5_566 2.8476(9)
Nb Ni 5_556 2.8476(9)
Nb Ni 6_556 2.8794(12)
Nb Ni 2_565 2.8842(9)
Nb Ni 2 2.8842(8)
Nb Ni 1_556 2.9618(12)
Nb Nb 5_556 3.1714(10)
Ni Ge 2_554 2.3430(7)
Ni Ge 2_564 2.3430(7)
Ni Ge . 2.3893(12)
Ni Ge 6_556 2.4019(12)
Ni Ni 5 2.9090(15)
Ni Ni 5_565 2.9090(15)

_cod_database_fobs_code 2021102
